Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.

• Main Author: Ibrahim, Maizatul Akma
• Format: Conference or Workshop Item
• Language: English; English
• Published: 2021
• Subjects: Q Science (General); QA276 Mathematical Statistics; QA300 Analysis; QA76 Computer software; QD Chemistry; QR Microbiology
• Online Access: http://irep.iium.edu.my/92841/1/iCAST%20abstract.pdf; http://irep.iium.edu.my/92841/7/E-certificate%20Dr%20Maizatul%20Akma%20Ibrahim.pdf; http://irep.iium.edu.my/92841/

In this study, the effort was to predict and elucidate the molecular structure of newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, inhibition concentration of 50% the cells population (IC50) was determined for 44 carbonyl thiourea derivatives on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur isolate). Then, quantitative structure-activity relationship (QSAR) analysis was conducted using three QSAR models, namely stepwise-MLR, GA-MLR and GA-PLS. Results showed that these thiourea derivatives are positively active against the Acanthamoeba sp. HKL isolate with IC50 values ranging from 2.56 to 7.81 μg.mL-1. From the evaluation of all QSAR models built in this study GA-PLS technique is found to be the best model due to its best predictive ability. The final equation of GA-PLS model gave good statistical output with r2 = 0.827, and r2cv = 0.682 RMSEC=0.047, RMSECV=0.064, r2test =0.790 and RMSEP=0.051. Y-randomization confirmed that the model did not occur from chances of correlation with r2 = 0.015-0.372. Small residual with values less than 0.25 from prediction in the test set explains robustness of the model. The wealth of information in this study will provide an insight to designing a new thiourea compound with anti-amoebic activity.